Solvation properties of Li+ and CI− in water: Molecular dynamics simulation with a non-rigid model

Molecular Physics

Volumn 101, Issue 10, 2003, Pages 1501-1510

  Duan, Z ^a,b   Zhang, Z ^a  

^a INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE; COMPUTER SIMULATION; IONS; LITHIUM; MATHEMATICAL MODELS; WATER;

ION WATER INTERACTION; SOLVATION;

MOLECULAR DYNAMICS;

EID: 1542377299     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/0026897031000099907     Document Type: Article

References (41)

1. Urabe, H., Kato, M., Tominaga, Y., and Kajiwara, K., 1990. J. chem. Phys., 92:768
2. Barnes, H. L., 1997. Geochemistry of Hydrothermal Ore Deposits New York:John Wiley & Sons.
3. Ohtaki, H., and Radnai, T., 1993. Chem. Rev., 93:1157
4. Chialvo, A. A., and Cummings, P. T., 1994. J. chem. Phys., 101:4466
5. White, J. A., Schwegler, E., Galli, G., and Gygi, F., 2000. J. chem. Phys., 113:4668
6. Ramaniah, L. M., Bernasconi, M., and Parrinello, M., 1998. J. chem. Phys., 109:6839
7. Lyubartsev, A. P., Laaksonen, K., and Laaksonen, A., 2001. J. chem. Phys., 114:3120
8. Tongraar, A., Liedl, K. R., and Rode, B. M., 1998. Chem. Phys. Lett., 286:56
9. Kistenmacher, H., Popkie, H., and Clementi, E., 1974. J. chem. Phys., 61:799
10. Guardia, E., and Padro, J. A., 1990. J. phys. Chem., 94:6049
11. Duan, Z., Moller, N., and Weare, J. H., 2003. J. phys. Chem., (in press)
12. Leach, A. R., 1996. Molecular Modelling:Principles and Applications Harlow:Longman.
13. Berendsen, H. J., Postma, J. P., Gunsteren, W. F., and Hermans, J., 1981. Intermolecular Forces Edited by:Pullman, B., 331–342. New York:John Wiley & Sons.
14. Berendsen, H. J., Grigera, J. R., and Straatsma, T. P., 1987. J. phys. Chem., 91:6269
15. Jorgensen, W. L., Chandrasekhar, J., and Madura, J. D., 1983. J. chem. Phys., 79:926
16. Stillinger, F., and Rahman, A., 1974. J. chem. Phys., 60:1545
17. Reimers, J. R., Watts, R. O., and Klein, M. L., 1982. Chem. Phys., 64:95
18. Duan, Z., Moller, N., and Weare, J. H., 1995. Geochim. Cosmochim. Acta, 59:3273
19. Sung, S.-S., and Jordan, P. C., 1986. J. chem. Phys., 85:4045
20. Dzidic, I., and Kebarle, P., 1970. J. phys. Chem., 74:1466
21. Allen, M. P., and Tildesley, D. J., 1989. Computer Simulation of Liquids Oxford:Oxford Science Publications.
22. Hanke, G. G., Atamas, N. A., and Lynden-bell, R. M., 2002. Green Chem., 4:107
23. Chandrasekhar, J., Spellmeyer, D. C., and Jorgensen, W. L., 1984. J. Am. Chem. Soc., 106:903
24. Heinzinger, K., 1985. Physica B & C, 131:196
25. Mezei, M., and Beveridge, D., 1981. J. chem. Phys., 74:6902
26. Enderby, J. E., and Neilson, G. W., 1979. Water:a Comprehensive Treatise Edited by:Franks, F., Vol. 6, 1New York:Plenum.
27. Newsome, J. R., Neilson, G. W., and Enderby, J. E., 1980. J. Phys. C, 13:L923
28. Cummings, S., Enderby, J. E., Neilson, G. W., Newsome, J. R., Howe, R. A., Howells, W. S., and Soper, A. K., 1980. Nature, 287:714
29. Howell, I., and Neilson, G. W., 1996. J. phys.:condens Matter, 8:4455
30. Pettitt, B. M., and Rossky, P. J., 1986. J. chem. Phys., 84:5836
31. Obst, S., and Bradaczek, H., 1996. J. phys. Chem., 100:15677
32. Marcus, Y., 1985. Ion Solvation New York:John Wiley & Sons.
33. Novikov, A. G., Rodnikova, M. N., Savostin, V. V., and Sobolev, O. V., 1999. J. molec. Liquids, 82:83
34. Dang, L. X., 1992. J. chem. Phys., 96:6970
35. Cieplak, P., and Kollman, P., 1990. J. chem. Phys., 92:6761
36. Rempe, S. B., Pratt, L. R., Hummer, G., Kress, J. D., Martin, R. L., and Redondo, A., 2000. J. Am. Chem. Soc., 122:966
37. Balluena, P. B., Johnston, K. P., and Rossky, P. J., 1996. J. phys. Chem., 100:2706
38. Bergman, D. L., Laaksonen, L., and Laaksonen, A., 1997. J. molec. Graphics Modelling, 15:301
39. Kusalik, P. G., Laaksonen, A., and Svishchev, I. M., 1999. Molecular dynamics:From classical to Quantum Methods Edited by:Balbuena, P. B., and Seminario, J. M., 61–97. Amsterdam:Elsevier.
40. Venables, D. S., and Schmuttenmaer, C. A., 2000. J. chem. Phys., 113:3249
41. Friedman, H. L., and Krischnan, C. V., 1973. Water:a Comprehensive Treatise Edited by:Franks, F., Vol. 3, 1New York:Plenum.